3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione

C24H20Cl2FNO4 — CID 4120611

IUPAC3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1ccc(OCCO)cc1
InChIInChI=1S/C24H20Cl2FNO4/c1-2-15-11-12-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)20(15)16-3-9-19(10-4-16)32-14-13-29/h2-11,20,29H,1,12-14H2
InChIKeyZDLBLTLEKRQUGR-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.33
Rot. Bonds6

About 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione

3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione (PubChem CID 4120611) has the molecular formula C24H20Cl2FNO4 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
PubChem CID4120611
Molecular FormulaC24H20Cl2FNO4
Molecular Weight476.33 g/mol
Exact Mass475.08
IUPAC Name3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1ccc(OCCO)cc1
InChIInChI=1S/C24H20Cl2FNO4/c1-2-15-11-12-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)20(15)16-3-9-19(10-4-16)32-14-13-29/h2-11,20,29H,1,12-14H2
InChIKeyZDLBLTLEKRQUGR-UHFFFAOYSA-N
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637073
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 6637033
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-4-(4-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637058
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4231362
6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099157
6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3350590
2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3537864
6a,9a-dichloro-2-(4-ethylphenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4682097

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione (CID 4120611) is 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C2(Cl)C1c1ccc(OCCO)cc1.
What is the InChIKey of 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The InChIKey is ZDLBLTLEKRQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FNO4/c1-2-15-11-12-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)20(15)16-3-9-19(10-4-16)32-14-13-29/h2-11,20,29H,1,12-14H2.
What are the key properties of 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione has a molecular weight of 476.33 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4120611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).